[(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate

C45H76O6 — CID 157008231

About [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate

[(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate (PubChem CID 157008231) has the molecular formula C45H76O6 and a molecular weight of 713.10 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
• PubChem CID: 157008231
• Molecular Formula: C45H76O6
• Molecular Weight: 713.10 g/mol
• Exact Mass: 712.56
• IUPAC Name: [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C45H76O6/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-35-42(46)37-38-45(49)51-40-43(47)39-50-44(48)36-33-30-27-24-21-18-15-14-16-19-22-25-28-31-34-41(2)3/h5-6,8-9,11-12,17,20,26,29,32,35,41-43,46-47H,4,7,10,13-16,18-19,21-25,27-28,30-31,33-34,36-40H2,1-3H3/b6-5-,9-8-,12-11-,20-17-,29-26-,35-32-/t42?,43-/m1/s1
• InChIKey: DITAPWQSLVKFGC-JOBLFPHVSA-N
• XLogP: 11.78
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.10
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate (CID 157008231) is [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The InChIKey is DITAPWQSLVKFGC-JOBLFPHVSA-N. The full InChI is InChI=1S/C45H76O6/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-35-42(46)37-38-45(49)51-40-43(47)39-50-44(48)36-33-30-27-24-21-18-15-14-16-19-22-25-28-31-34-41(2)3/h5-6,8-9,11-12,17,20,26,29,32,35,41-43,46-47H,4,7,10,13-16,18-19,21-25,27-28,30-31,33-34,36-40H2,1-3H3/b6-5-,9-8-,12-11-,20-17-,29-26-,35-32-/t42?,43-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

[(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate has a molecular weight of 713.10 g/mol, XLogP of 11.78, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 157008231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).